(5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C25H17BrFN3O2S — CID 18865109

About (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865109) has the molecular formula C25H17BrFN3O2S and a molecular weight of 522.40 g/mol. Its IUPAC name is (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 18865109
• Molecular Formula: C25H17BrFN3O2S
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.02
• IUPAC Name: (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccc(F)cc2)S1
• InChI: InChI=1S/C25H17BrFN3O2S/c26-17-8-11-22-19(13-17)21-14-20(16-4-2-1-3-5-16)29-30(21)25(32-22)23(33-24(31)28-25)12-15-6-9-18(27)10-7-15/h1-13,21H,14H2,(H,28,31)/b23-12-
• InChIKey: OQKKFQIYAWWILX-FMCGGJTJSA-N
• XLogP: 6.28
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865109) is (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

What is the SMILES notation for (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccc(F)cc2)S1.

What is the InChIKey of (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is OQKKFQIYAWWILX-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H17BrFN3O2S/c26-17-8-11-22-19(13-17)21-14-20(16-4-2-1-3-5-16)29-30(21)25(32-22)23(33-24(31)28-25)12-15-6-9-18(27)10-7-15/h1-13,21H,14H2,(H,28,31)/b23-12-.

What are the key properties of (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

(5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 522.40 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).